2-amino-3-methoxyphenol

• ChemBase ID: 117057
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: c1(c(O)cccc1OC)N
• Canonical SMILES: COc1cccc(c1N)O
• InChI: InChI=1S/C7H9NO2/c1-10-6-4-2-3-5(9)7(6)8/h2-4,9H,8H2,1H3
• InChIKey: DAHKWRIKVUJPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methoxyphenol
• IUPAC Traditional name: 2-amino-3-methoxyphenol
• Synonyms: 2-amino-3-methoxyphenol

Database IDs

• CAS Number: 40925-69-7
• MDL Number: MFCD12963875
• PubChem SID: 162102111
• PubChem CID: 21492622

CALCULATED PROPERTIES

• Acid pKa: 10.330521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.63701874
• LogD (pH = 7.4): 0.6818938
• Log P: 0.6830833
• Molar Refractivity: 39.2025 cm^3
• Polarizability: 14.598254 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.878

Product Information

• Purity: 95%; 95+%